3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide

C20H25ClN4OS — CID 5307327

IUPAC3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIInChI=1S/C20H25ClN4OS/c1-4-25(5-2)12-6-11-22-19(26)17-13-16-18(23-24(3)20(16)27-17)14-7-9-15(21)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,26)
InChIKeyYXJFLGHSXIFRDP-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.42
Rot. Bonds8

About 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 5307327) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID5307327
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIInChI=1S/C20H25ClN4OS/c1-4-25(5-2)12-6-11-22-19(26)17-13-16-18(23-24(3)20(16)27-17)14-7-9-15(21)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,26)
InChIKeyYXJFLGHSXIFRDP-UHFFFAOYSA-N
XLogP4.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 5307327) is 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide is CCN(CC)CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is YXJFLGHSXIFRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-4-25(5-2)12-6-11-22-19(26)17-13-16-18(23-24(3)20(16)27-17)14-7-9-15(21)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,26).
What are the key properties of 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 404.97 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 5307327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).